2-amino-N-methyl-8H-indeno[2,1-b]thiophene-3-carboxamide

• ChemBase ID: 270021
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: c1(c2c(sc1N)Cc1c2cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)sc2c1c1ccccc1C2
• InChI: InChI=1S/C13H12N2OS/c1-15-13(16)11-10-8-5-3-2-4-7(8)6-9(10)17-12(11)14/h2-5H,6,14H2,1H3,(H,15,16)
• InChIKey: UTGUUVLQOMRBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-8H-indeno[2,1-b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-methyl-8H-indeno[2,1-b]thiophene-3-carboxamide
• Synonyms: 2-amino-N-methyl-8H-indeno[2,1-b]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD11653115
• PubChem SID: 164325931
• PubChem CID: 43174780

CALCULATED PROPERTIES

• Acid pKa: 12.665966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7132816
• LogD (pH = 7.4): 2.7132847
• Log P: 2.713287
• Molar Refractivity: 69.7527 cm^3
• Polarizability: 26.77233 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%